Gaussian 09 GINC-KIMIK2069 CBGUSER 000256166 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19429999999988 0 1 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4964.inp" -scrdir="/scratch/" chk=000256166.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 3 4 6 13 10 11 11 12 30 31 8 9 18 19 10 20 21 11 22 23 24 25 14 15 16 17 16 26 17 27 28 29 1.4507 1.4501 1.7257 1.7153 1.4581 1.3773 1.2967 1.4113 1.0174 1.0174 1.5308 1.5305 1.1086 1.1075 1.5222 1.109 1.1072 1.5076 1.1139 1.111 1.107 1.1047 1.4126 1.4132 1.4002 1.4027 1.3923 1.087 1.3902 1.0896 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 3 4 4 6 10 11 1 1 30 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 2 2 2 8 8 24 2 2 5 5 5 14 1 1 16 12 12 16 12 12 17 13 13 14 13 13 15 1 1 1 1 1 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 13 6 13 13 11 12 30 31 31 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 5 9 9 14 15 15 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 121.01 105.1178 109.826 105.2171 109.969 104.1691 117.9005 126.6842 117.7528 117.7198 108.8076 110.1029 110.3091 110.4747 110.1043 109.9154 105.8564 109.4612 110.1935 110.7947 110.2851 110.2167 105.8447 113.1177 109.9154 110.0585 107.803 110.3417 105.2855 112.7755 100.4438 106.4801 113.3499 112.7985 110.1374 111.6846 119.2579 128.9818 121.5651 117.9887 120.2397 120.0551 120.0197 119.9227 119.3797 120.2033 120.3815 119.4005 119.66 120.9214 120.5172 119.905 119.577 120.5244 119.8475 119.6265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 13 13 3 3 4 4 6 6 11 11 11 10 10 12 12 11 11 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 22 22 23 23 5 5 15 15 5 5 14 14 1 1 17 17 1 1 16 16 12 12 26 26 12 12 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 13 13 13 13 13 13 10 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 30 31 30 31 30 31 16 17 16 17 16 17 8 24 25 5 9 2 9 14 15 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 2 24 25 2 24 25 2 24 25 2 5 2 5 2 5 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 131.8505 -1.6226 3.0557 -130.4174 -112.647 113.8799 21.5416 -157.885 157.077 -22.3496 -90.6038 89.9696 -44.7606 -165.7242 79.4665 -147.7429 35.1397 -169.1435 7.621 62.5353 -122.6757 -56.7646 64.6848 -178.5164 64.954 -173.5966 -56.7978 -178.3555 -56.9061 59.8927 46.7326 -73.8148 170.6675 -75.1077 164.3448 48.8271 168.6559 48.1084 -67.4093 55.4708 168.7611 -65.2081 -65.9233 47.367 173.3978 177.5696 -69.1401 56.8907 -36.2176 147.2289 85.524 -91.0295 -159.9971 23.4494 174.5734 -3.267 -0.1 -177.9405 -174.9215 3.5425 -0.0606 178.4034 179.056 -1.2784 -1.5168 178.1488 -179.2198 1.2463 1.3528 -178.1811 0.8899 -178.7767 178.7265 -0.9402 -0.5661 178.9689 -179.0102 0.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 7711 LenP2D= 24840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.16D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00703 0.00945 0.00978 0.01490 0.01601 0.01824 0.01868 0.01917 0.02000 0.02050 0.02073 0.02111 0.02142 0.02148 0.02179 0.02258 0.02939 0.03331 0.04084 0.04334 0.04856 0.05033 0.05386 0.05883 0.06132 0.07759 0.07807 0.07871 0.09591 0.09647 0.10411 0.10648 0.10918 0.12143 0.12505 0.12668 0.13222 0.15928 0.15994 0.15999 0.16005 0.16016 0.17339 0.17689 0.18320 0.18863 0.21353 0.22033 0.23431 0.23729 0.24976 0.25069 0.25243 0.25954 0.27090 0.27742 0.28670 0.29043 0.29671 0.32157 0.32351 0.32556 0.32729 0.32793 0.32873 0.32904 0.33039 0.33585 0.34038 0.34045 0.34862 0.35170 0.37409 0.40619 0.41647 0.42680 0.44137 0.44754 0.44843 0.45032 0.45919 0.47456 0.48688 0.51720 0.69315 0.95773 RFO step: Lambda=-6.98782000D-07. 1 2 0.00122199 0.00000085 0.00000105 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.08180 3.08108 3.49826 3.52874 2.82343 2.63953 2.45369 2.65519 1.95500 1.95501 2.91392 2.92288 2.09333 2.08726 2.89564 2.09192 2.09046 2.89293 2.09547 2.08568 2.08083 2.09359 2.69842 2.69583 2.65478 2.65796 2.66045 2.06951 2.65828 2.06700 2.06870 2.06855 2.15519 1.84560 1.88597 1.84849 1.88764 1.81160 2.08929 2.18863 1.87276 1.87134 1.96802 1.90959 1.91409 1.93903 1.92007 1.91130 1.86949 1.90678 1.91986 1.94183 1.92268 1.89674 1.87572 1.98108 1.89537 1.94708 1.87608 1.89658 1.86264 1.98066 1.80809 1.86641 1.96692 1.93196 1.90300 2.01119 2.06274 2.20809 2.12956 2.07020 2.07957 2.06498 2.06744 2.15047 2.10535 2.08483 2.09262 2.10583 2.07131 2.10603 2.06190 2.10068 2.12037 2.06217 2.10102 2.11955 2.22598 0.10745 -0.08769 -2.20622 -2.07394 2.09072 0.36541 -2.75137 2.73653 -0.38025 -1.58866 1.57774 -0.67441 -2.81314 1.46096 -2.68075 0.50918 -2.96539 0.12318 1.08244 -2.15427 -1.03562 1.07690 -3.12979 1.07184 -3.09882 -1.02232 3.13519 -1.03547 1.04102 0.87810 -1.20729 3.02783 -1.22573 2.97206 0.92400 3.00720 0.92181 -1.12625 0.92919 2.97745 -1.16942 -1.18161 0.86664 3.00296 3.05087 -1.18406 0.95226 -0.61536 2.58064 1.48100 -1.60618 -2.79256 0.40345 3.08134 -0.03008 0.03537 -3.07606 -3.09652 0.03858 -0.04726 3.08783 3.13786 -0.02656 -0.02980 3.08897 3.13375 0.02377 0.01826 -3.09172 0.00209 -3.11640 3.11339 -0.00511 0.02108 3.13071 -3.11388 -0.00425 -0.00018 -0.00018 0.00012 0.00041 -0.00002 0.00001 -0.00002 -0.00001 -0.00006 -0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00008 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00011 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00006 -0.00005 0.00011 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00024 -0.00024 0.00156 0.00080 -0.00030 -0.00008 0.00003 -0.00013 -0.00039 -0.00039 -0.00010 -0.00012 -0.00011 0.00007 -0.00001 -0.00007 0.00000 0.00009 -0.00003 0.00005 0.00008 -0.00006 -0.00001 -0.00003 -0.00021 -0.00018 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 0.00000 -0.00021 -0.00013 0.00037 -0.00016 0.00038 -0.00032 -0.00017 0.00050 -0.00071 -0.00070 0.00013 -0.00004 0.00004 -0.00004 0.00008 -0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00013 -0.00002 -0.00004 0.00021 0.00012 -0.00018 -0.00021 0.00000 0.00006 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0.00004 -0.00001 -0.00031 0.00035 -0.00004 -0.00032 0.00033 -0.00001 -0.00097 0.00059 -0.00080 0.00077 -0.00089 0.00068 -0.00014 -0.00016 0.00019 0.00017 0.00000 -0.00002 -0.00084 -0.00060 -0.00084 -0.00053 -0.00072 -0.00039 -0.00016 0.00112 0.00042 -0.00010 -0.00019 -0.00014 0.00006 -0.00003 0.00002 -0.00008 -0.00017 -0.00012 -0.00138 -0.00139 -0.00134 -0.00150 -0.00152 -0.00146 -0.00141 -0.00142 -0.00137 0.00128 0.00089 0.00123 0.00125 0.00087 0.00120 0.00131 0.00092 0.00126 0.00178 0.00155 0.00205 0.00182 0.00175 0.00152 -0.00051 -0.00031 0.00020 0.00041 0.00041 0.00038 -0.00028 -0.00031 -0.00003 -0.00006 -0.00003 -0.00005 -0.00004 0.00007 -0.00005 0.00007 -0.00006 -0.00004 -0.00026 -0.00024 0.00020 0.00010 0.00023 0.00012 3.08139 3.08068 3.50036 3.53057 2.82321 2.63951 2.45361 2.65502 1.95483 1.95484 2.91389 2.92277 2.09331 2.08727 2.89554 2.09191 2.09047 2.89298 2.09548 2.08573 2.08087 2.09357 2.69841 2.69584 2.65450 2.65769 2.66056 2.06946 2.65839 2.06698 2.06868 2.06852 2.15509 1.84558 1.88625 1.84843 1.88794 1.81108 2.08912 2.18928 1.87171 1.87031 1.96768 1.90967 1.91412 1.93898 1.92014 1.91127 1.86939 1.90661 1.91999 1.94190 1.92262 1.89683 1.87566 1.98143 1.89556 1.94697 1.87582 1.89647 1.86255 1.98045 1.80790 1.86655 1.96692 1.93198 1.90324 2.01116 2.06302 2.20785 2.12951 2.07009 2.07967 2.06469 2.06715 2.15106 2.10531 2.08487 2.09260 2.10580 2.07135 2.10602 2.06159 2.10103 2.12033 2.06185 2.10135 2.11954 2.22501 0.10804 -0.08849 -2.20545 -2.07483 2.09139 0.36527 -2.75153 2.73672 -0.38008 -1.58866 1.57772 -0.67525 -2.81374 1.46011 -2.68128 0.50846 -2.96578 0.12302 1.08356 -2.15385 -1.03572 1.07671 -3.12993 1.07190 -3.09886 -1.02231 3.13511 -1.03564 1.04091 0.87672 -1.20869 3.02649 -1.22724 2.97054 0.92253 3.00580 0.92039 -1.12762 0.93047 2.97834 -1.16820 -1.18036 0.86751 3.00416 3.05218 -1.18314 0.95352 -0.61358 2.58219 1.48305 -1.60436 -2.79081 0.40497 3.08083 -0.03039 0.03557 -3.07566 -3.09611 0.03896 -0.04755 3.08752 3.13783 -0.02661 -0.02983 3.08891 3.13371 0.02384 0.01822 -3.09165 0.00204 -3.11644 3.11313 -0.00535 0.02129 3.13081 -3.11365 -0.00413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000045 0.004503 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.379827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 3 4 6 13 10 11 11 12 30 31 8 9 18 19 10 20 21 11 22 23 24 25 14 15 16 17 16 26 17 27 28 29 1.6308 1.6304 1.8512 1.8673 1.4941 1.3968 1.2984 1.4051 1.0345 1.0345 1.542 1.5467 1.1077 1.1045 1.5323 1.107 1.1062 1.5309 1.1089 1.1037 1.1011 1.1079 1.4279 1.4266 1.4049 1.4065 1.4078 1.0951 1.4067 1.0938 1.0947 1.0946 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 3 4 4 6 10 11 1 1 30 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 2 2 2 8 8 24 2 2 5 5 5 14 1 1 16 12 12 16 12 12 17 13 13 14 13 13 15 1 1 1 1 1 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 13 6 13 13 11 12 30 31 31 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 5 9 9 14 15 15 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 123.4836 105.7449 108.0583 105.911 108.1536 103.7968 119.7073 125.399 107.3014 107.22 112.7595 109.4116 109.6694 111.0979 110.0116 109.5092 107.1139 109.2505 109.9998 111.2587 110.1614 108.6753 107.4711 113.5074 108.597 111.5593 107.4916 108.6662 106.7216 113.4832 103.5961 106.9373 112.696 110.6931 109.0339 115.2327 118.1864 126.5145 122.0146 118.6139 119.1504 118.3148 118.4558 123.2131 120.6276 119.4518 119.898 120.6552 118.6772 120.6665 118.1383 120.3601 121.4882 118.1537 120.3797 121.4411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 4 4 13 13 3 3 4 4 6 6 11 11 11 10 10 12 12 11 11 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 22 22 23 23 5 5 15 15 5 5 14 14 1 1 17 17 1 1 16 16 12 12 26 26 12 12 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 13 13 13 13 13 13 10 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 30 31 30 31 30 31 16 17 16 17 16 17 8 24 25 5 9 2 9 14 15 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 2 24 25 2 24 25 2 24 25 2 5 2 5 2 5 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 127.5394 6.1565 -5.0242 -126.4071 -118.828 119.7891 20.9365 -157.6421 156.7919 -21.7867 -91.0235 90.3979 -38.6408 -161.1809 83.7066 -153.5959 29.1737 -169.9045 7.0579 62.0193 -123.4306 -59.3369 61.7016 -179.3237 61.4121 -177.5494 -58.5747 179.6332 -59.3283 59.6463 50.3113 -69.1727 173.4818 -70.2293 170.2867 52.9412 172.3001 52.8161 -64.5294 53.2388 170.5951 -67.0029 -67.7014 49.6549 172.057 174.8019 -67.8418 54.5602 -35.2577 147.8599 84.8552 -92.0273 -160.0017 23.1158 176.5481 -1.7236 2.0263 -176.2454 -177.4172 2.2102 -2.708 176.9195 179.7863 -1.5216 -1.7074 176.9847 179.5506 1.3617 1.0463 -177.1426 0.12 -178.5565 178.384 -0.2926 1.2079 179.3766 -178.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.066705 0.000000 1.450662 8.616467 0.000000 1.450086 8.749162 2.524807 0.000000 5.919866 2.213162 6.558792 6.543410 0.000000 1.725741 8.600043 2.527534 2.528758 6.577835 0.000000 8.302187 2.904109 8.926604 9.160271 3.732899 8.242262 0.000000 9.395334 2.482311 9.945662 10.230703 4.154014 9.519932 1.530789 0.000000 6.931870 2.489893 7.486950 7.841455 2.532524 7.030233 1.530547 2.509276 0.000000 9.234522 1.458132 9.845710 9.918559 3.490508 9.589156 2.492634 1.522234 2.904943 0.000000 6.826860 1.377314 7.417316 7.573132 1.296656 7.261260 2.535225 2.876079 1.507606 2.429541 0.000000 4.511791 3.574884 5.189058 5.190819 1.411326 5.203526 4.485856 5.228282 3.092234 4.796419 2.420674 0.000000 1.715317 6.355908 2.595120 2.596919 4.204808 2.714722 6.754481 7.768201 5.352844 7.538135 5.131209 2.796504 0.000000 4.000334 4.319704 4.332358 4.996963 2.464682 4.709109 4.959370 5.739907 3.437048 5.557562 3.151767 1.412639 2.424627 0.000000 3.999952 4.567516 4.996914 4.335575 2.420924 4.705060 5.346877 6.199444 4.124169 5.676416 3.486727 1.413172 2.425083 2.450175 0.000000 2.703431 5.692034 2.951987 3.853223 3.722495 3.517264 6.110883 7.030494 4.621454 6.908367 4.485992 2.421536 1.400173 1.392292 2.807403 0.000000 2.705035 5.878572 3.856296 2.958399 3.692368 3.512171 6.423185 7.404030 5.145261 7.001020 4.722846 2.420473 1.402661 2.807096 1.390224 2.426380 0.000000 8.383734 3.309696 9.167333 9.109221 3.944126 8.250089 1.108619 2.179541 2.176715 2.783368 2.920965 4.658171 6.860947 5.358347 5.250158 6.432523 6.340182 0.000000 8.638357 3.920475 9.195749 9.591191 4.636728 8.396832 1.107508 2.180811 2.173466 3.463505 3.476563 5.202199 7.197542 5.459757 6.073523 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74090 1.22759 0.97473 1.00651 1.15756 0.38646 1.80119 1.79707 1.80108 0.20780 0.20931 0.20676 0.76777 0.71046 0.76795 0.46519 0.45770 0.18600 1.13233 0.85932 0.95135 0.87456 0.98130 1.18423 1.27740 0.11979 0.37346 0.44615 1.13252 0.85907 0.95636 1.01611 1.21697 1.20930 0.98782 0.44783 0.45218 0.29184 1.13253 0.85906 0.95657 1.01593 1.18366 1.18289 1.04741 0.42392 0.42756 0.33837 1.15955 0.83051 0.86580 0.74585 0.93578 1.10046 0.94556 -0.13621 0.31172 0.27338 1.15927 0.83117 0.82583 0.80057 1.20458 0.92163 0.98304 0.59788 0.23842 0.25641 1.17426 0.81426 0.72134 0.62858 0.84955 0.89863 0.92244 0.03686 0.16714 0.21406 1.17424 0.81429 0.72462 0.61220 0.89721 0.87095 0.91404 0.14386 0.06825 0.17118 1.17421 0.81425 0.72520 0.62180 0.92068 0.85775 0.92069 0.15483 0.10346 0.19208 1.17440 0.81416 0.74866 0.61361 0.76297 0.88947 0.94210 0.09465 0.11010 0.16822 1.17448 0.81413 0.78186 0.34325 0.82318 0.89586 0.78381 -0.07589 0.19965 0.18103 1.17441 0.81403 0.76990 0.37562 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28.5201 -2.7138 79.7981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.248886 0.000000 1.630819 8.834570 0.000000 1.630436 9.001552 2.872588 0.000000 6.068522 2.276666 6.757555 6.743024 0.000000 1.851197 8.784788 2.779375 2.782108 6.769552 0.000000 8.284963 2.925423 8.948912 9.242471 3.759809 8.188026 0.000000 9.437047 2.530781 9.999884 10.385312 4.224344 9.520287 1.541979 0.000000 6.928198 2.512881 7.519751 7.933686 2.528836 7.028978 1.546721 2.520985 0.000000 9.417989 1.494094 10.050054 10.197191 3.610273 9.746836 2.506726 1.532307 2.937387 0.000000 6.942167 1.396780 7.574238 7.756761 1.298435 7.400777 2.573871 2.933610 1.530872 2.500347 0.000000 4.665199 3.617972 5.398474 5.401330 1.405065 5.411696 4.448408 5.233530 3.027975 4.877569 2.402864 0.000000 1.867329 6.389522 2.834514 2.835913 4.201379 2.926192 6.624224 7.691914 5.219693 7.582999 5.098496 2.797873 0.000000 4.129697 4.363860 4.487178 5.218487 2.478004 4.901425 4.891190 5.692996 3.352501 5.598472 3.142661 1.427942 2.412702 0.000000 4.131276 4.639834 5.218094 4.492776 2.434988 4.903317 5.330908 6.249192 4.081345 5.814702 3.495269 1.426569 2.413352 2.461430 0.000000 2.819412 5.752143 3.096510 4.087010 3.757757 3.700343 6.011461 6.963080 4.519000 6.956736 4.487758 2.463616 1.404851 1.407850 2.840609 0.000000 2.822793 5.963047 4.091420 3.105888 3.728514 3.696817 6.367765 7.420599 5.078773 7.128626 4.738999 2.461763 1.406532 2.840196 1.406700 2.473183 0.000000 8.402243 3.258335 9.246607 9.205416 3.939552 8.241502 1.107744 2.180521 2.189089 2.755587 2.915307 4.619435 6.758337 5.307305 5.237608 6.365197 6.297839 0.000000 8.515837 3.957011 9.111638 9.578616 4.643176 8.213913 1.104529 2.196323 2.180229 3.480366 3.511846 5.124541 6.985904 5.346640 5.998377 6.325904 6.878644 1.779660 0.000000 9.554137 2.858891 9.939621 10.621429 4.518816 9.685687 2.184209 1.106999 2.774692 2.177773 3.252698 5.462972 7.841010 5.672259 6.640679 6.940289 7.750053 3.098106 2.534625 0.000000 10.402998 3.463567 11.010278 11.328429 5.240020 10.381319 2.199634 1.106225 3.498016 2.158064 3.968213 6.256150 8.681355 6.758053 7.187343 7.999286 8.359843 2.528454 2.555337 1.784512 0.000000 6.997838 2.961568 7.351744 8.165860 3.039434 7.130769 2.171610 2.820368 1.108877 3.429184 2.143275 3.395252 5.363915 3.271330 4.633156 4.410587 5.495716 3.088729 2.452596 2.620931 3.822878 0.000000 6.081751 3.391133 6.788868 7.080138 2.689491 6.034092 2.205696 3.494306 1.103695 3.903438 2.154820 2.694490 4.458485 2.990385 3.513954 3.922087 4.327405 2.506913 2.570249 3.815052 4.365506 1.775392 0.000000 10.257418 2.053849 10.804215 11.038262 4.327815 10.687382 3.485418 2.205105 3.884290 1.101130 3.324777 5.658693 8.408270 6.318173 6.649080 7.711465 7.983285 3.808057 4.357640 2.492907 2.582574 4.183042 4.905993 0.000000 9.633521 2.103370 10.423604 10.274406 3.881587 9.910559 2.816020 2.185202 3.414668 1.107881 2.934026 5.132171 7.809273 6.061999 5.832089 7.367684 7.174121 2.607843 3.818659 3.098696 2.470252 4.151194 4.189046 1.798773 0.000000 4.991522 4.116950 5.077159 6.190017 2.721881 5.703169 4.693423 5.303734 3.173606 5.308083 3.057640 2.185441 3.410589 1.095138 3.451842 2.172189 3.934774 5.316276 5.095265 5.085850 6.390347 2.761718 3.106416 5.918342 5.951743 0.000000 5.000783 4.604647 6.196414 5.095969 2.638934 5.709484 5.457303 6.297189 4.416521 5.687772 3.656649 2.174650 3.415162 3.445702 1.093808 3.933851 2.178250 5.174537 6.230595 6.835381 7.153211 5.148496 3.942889 6.512411 5.513914 4.345539 0.000000 2.928766 6.492378 2.627949 4.402993 4.660557 3.737525 6.627870 7.548177 5.152796 7.665799 5.269177 3.464547 2.174079 2.188706 3.934491 1.094711 3.455755 7.097009 6.816547 7.389329 8.584475 4.834283 4.603757 8.373007 8.175559 2.525578 5.027477 0.000000 2.934102 6.818440 4.412185 2.644168 4.619307 3.729795 7.187565 8.277836 5.998181 7.938047 5.642118 3.462310 2.175732 3.934195 2.187103 3.455600 1.094628 6.989496 7.698394 8.688289 9.167265 6.499406 5.201501 8.809047 7.867023 5.028469 2.535580 4.343960 0.000000 2.374096 9.429601 3.477923 2.671888 7.382050 1.034544 8.817134 10.186594 7.725629 10.367971 8.054937 6.041217 3.573989 5.709381 5.325305 4.556949 4.056928 8.758613 8.863105 10.434285 11.011023 7.931485 6.694609 11.336102 10.438229 6.583461 5.992285 4.697363 3.806168 0.000000 2.373005 9.347993 2.667577 3.472372 7.402172 1.034548 8.649711 9.968271 7.488447 10.296184 7.963812 6.051076 3.580526 5.334318 5.718265 4.070607 4.559060 8.800801 8.579278 10.038591 10.831836 7.453335 6.526712 11.214422 10.541439 5.996057 6.594898 3.825351 4.692949 1.722986 0.000000 1.2617905 0.1506449 0.1463844 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 198 198 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 7660 LenP2D= 24576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.06D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1158.91743097410 -1158.92069790206 -0.003266927963 -1159.32696401316 -0.406266111103 -1159.30308352570 0.023880487466 -1159.46135360170 -0.158270076002 -1159.49683826919 -0.035484667492 -1159.50142991325 -0.004591644055 -1159.50191085253 -0.000480939282 -1159.50194986041 -0.000039007879 -1159.50195235144 -0.000002491028 -1159.50177930351 0.000173047926 -1159.50177959988 -0.000000296366 -1159.50177957549 0.000000024384 -1159.50177979636 -0.000000220863 -1159.50177981516 -0.000000018805 -1159.50177981571 -0.000000000547 -1159.50177981583 -0.000000000127 -1159.50177981586 -0.000000000028 -1159.50177981585 0.000000000008 -1159.50177982 19 1.156611959014e+03 -5.347785459663e+03 1.719210450816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93231984e+00 -2.45644167e+00 -2.95502668e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.067191313 -0.087301308 -0.014108848 0.000858227 0.004360515 0.005681841 -0.053889758 0.039452879 0.168577666 -0.079534256 0.073373605 -0.146288677 -0.015196609 -0.004196307 0.000349367 -0.006148829 -0.046261590 -0.004475900 0.003650380 -0.011684348 -0.000713108 0.009365972 -0.004409317 0.002722303 -0.012545516 -0.009351668 0.005935845 0.015836604 0.009630125 0.002705472 -0.014425923 0.015011852 -0.004983646 0.022889134 0.000540193 -0.002953663 0.059994969 0.011359693 -0.003922435 0.000311534 0.001232350 -0.000442777 0.001072453 0.002567409 -0.000847520 -0.007771996 -0.004313512 0.015115610 -0.010530517 -0.002317345 -0.013949845 0.000485859 0.002010866 -0.000076941 -0.000862911 0.001391045 -0.000175304 -0.001622795 0.001428634 -0.000910165 -0.000381153 0.001438537 -0.001795536 0.002249899 0.000524940 -0.002483717 0.001690630 0.004912817 0.000435876 0.004401592 -0.007242544 -0.004713356 0.003988667 -0.003092263 -0.001796679 0.003140220 0.000482802 0.003842113 0.001772086 0.000866644 -0.001474687 -0.001087587 0.000264945 -0.001116543 -0.000752848 0.000016753 0.001248232 0.002037589 0.005979265 -0.012630423 0.003813571 0.003324336 0.013245444 0.168577666 0.030708075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.57305119207 -1159.57306611792 -0.000014925850 -1159.57305826315 0.000007854770 -1159.57306720795 -0.000008944797 -1159.57306747836 -0.000000270410 -1159.57306749674 -0.000000018384 -1159.57306750016 -0.000000003424 -1159.57306750060 -0.000000000439 -1159.57306750068 -0.000000000081 -1159.57306750066 0.000000000026 -1159.57306750 10 1.154933095961e+03 -5.276876165260e+03 1.685097559796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.304526 -18.806189 -18.762779 -18.762735 -14.027086 -14.007876 -10.019773 -9.972900 -9.965587 -9.954410 -9.934160 -9.933371 -9.933084 -9.927803 -9.926568 -9.925939 -9.922998 -7.895303 -5.914959 -5.913847 -5.912359 -0.989584 -0.975772 -0.879890 -0.870515 -0.813917 -0.798329 -0.758789 -0.724712 -0.700829 -0.692790 -0.637433 -0.618835 -0.584969 -0.573877 -0.551383 -0.514508 -0.490662 -0.476700 -0.473069 -0.456836 -0.443746 -0.441035 -0.438050 -0.423024 -0.413705 -0.411282 -0.398503 -0.391473 -0.386219 -0.372111 -0.361464 -0.352746 -0.336125 -0.329151 -0.324146 -0.311504 -0.293402 -0.272769 -0.270112 -0.249603 -0.249120 -0.239774 -0.238730 -0.234889 -0.230262 -0.202618 -0.083277 -0.075425 -0.058627 -0.047146 -0.010419 0.005917 0.013136 0.029128 0.058662 0.074393 0.079529 0.086408 0.088866 0.090509 0.100595 0.121147 0.123158 0.126315 0.134370 0.141135 0.145122 0.158496 0.165620 0.167096 0.170342 0.179480 0.190575 0.195751 0.200853 0.205417 0.229621 0.247459 0.252256 0.260655 0.268971 0.279588 0.281730 0.291640 0.296049 0.304414 0.319349 0.324239 0.329105 0.336568 0.339470 0.349438 0.364141 0.372412 0.379845 0.384426 0.389721 0.395662 0.403904 0.414552 0.415292 0.427333 0.435404 0.441437 0.444069 0.453070 0.464719 0.494587 0.504341 0.506550 0.521239 0.540055 0.544328 0.554130 0.570725 0.589045 0.603413 0.613708 0.618520 0.633296 0.634774 0.640050 0.694888 0.704909 0.722623 0.747533 0.786054 0.790208 0.803750 0.816655 0.825645 0.837587 0.846866 0.854451 0.878482 0.891257 0.911611 0.930474 0.934247 0.945967 0.965187 0.971722 0.987909 0.998757 1.002156 1.015012 1.038147 1.084514 1.094082 1.111387 1.122315 1.141920 1.167790 1.181657 1.214754 1.239261 1.309998 1.344256 1.357566 1.401455 1.426220 1.467458 1.536669 1.729786 5.042210 5.059654 5.100782 7.358411 22.277878 22.413572 22.481298 22.518562 22.552862 22.557735 22.610929 22.614565 22.633451 22.688996 22.757538 31.384918 31.553108 41.433062 41.444135 41.521675 191.598709 121.098352 29.115970 29.119015 29.119031 22.047739 22.044414 15.958436 15.959177 15.956381 15.953219 15.954627 15.956470 15.954786 15.958058 15.957370 15.954676 15.954641 18.407704 17.470010 17.476361 17.477116 2.470227 2.553040 2.838717 1.988864 2.085772 1.598871 1.437581 1.740790 1.629280 1.776608 2.242032 1.610086 1.863813 1.514617 1.692596 1.312645 1.373134 1.589933 1.416054 1.586795 2.041052 1.331078 1.388456 1.193051 1.296765 1.237265 1.190204 1.656509 2.207919 1.629566 1.395024 1.220771 1.353398 1.332384 1.188310 1.509895 1.618233 1.819771 1.944148 1.243782 2.121810 2.181466 2.285166 2.170638 1.985794 1.709088 2.512129 2.707773 1.421865 2.154273 2.453268 2.790336 2.766546 2.185856 1.257510 1.333329 1.352895 1.304260 1.341353 1.234719 1.246574 1.315471 1.086619 1.413779 1.530608 1.224049 1.546985 1.512692 1.405905 1.570299 1.676863 1.588028 1.380907 1.278991 1.318503 1.113551 1.692626 1.171001 1.454615 1.342417 1.319925 1.554056 1.748327 1.844285 1.477213 1.633378 1.743347 1.574488 1.699464 1.628965 1.712939 1.764544 1.811799 1.608709 2.160516 2.139826 2.311703 2.081906 1.648687 1.944025 2.203261 1.931476 2.136571 2.132442 2.008910 2.064185 2.027816 2.549425 1.947826 2.143289 1.893131 2.484273 2.516642 2.346379 2.175010 2.081008 3.364936 2.457211 2.613192 2.232057 2.042822 2.013449 2.620559 2.402535 2.498063 2.265865 2.708446 2.531447 2.534971 2.613562 2.949156 2.655187 2.623670 2.699561 2.862906 2.824018 2.913241 2.960705 2.718367 3.044357 2.935379 3.183618 2.961035 3.057266 2.994299 2.839087 3.100700 2.643760 2.642161 2.708948 3.446667 2.798718 2.631835 2.629643 2.703823 2.990445 2.664761 2.933866 2.848812 4.746008 3.351559 3.783766 4.647422 5.345210 13.819389 13.870572 13.880524 29.743541 57.408055 57.410941 57.408333 57.409792 57.400212 57.406918 57.393674 57.389734 57.373614 57.397286 57.383400 80.077807 80.067628 105.855848 105.853762 105.843462 495.370281 1.154933095961D+03 PT2392.100S 2018-02-24T20:25:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 1.127984 -0.199899 -0.570005 -0.567899 -0.032419 -0.818801 -0.427131 -0.390845 -0.484949 -0.318345 0.078646 0.305477 -0.127011 -0.360236 -0.373183 -0.214190 -0.201049 0.219517 0.231073 0.217480 0.222604 0.236124 0.254810 0.231264 0.208886 0.255056 0.264729 0.273546 0.274663 0.341864 0.342240 0.00000 -14.00788 -10.01977 -9.97290 -9.96559 -9.95441 -9.93416 -9.93337 -9.93308 -9.92780 -9.92657 -9.92594 -9.92300 -7.89530 -5.91496 -5.91385 -5.91236 -0.98958 -0.97577 -0.87989 -0.87052 -0.81392 -0.79833 -0.75879 -0.72471 -0.70083 -0.69279 -0.63743 -0.61883 -0.58497 -0.57388 -0.55138 -0.51451 -0.49066 -0.47670 -0.47307 -0.45684 -0.44375 -0.44104 -0.43805 -0.42302 -0.41371 -0.41128 -0.39850 -0.39147 -0.38622 -0.37211 -0.36146 -0.35275 -0.33613 -0.32915 -0.32415 -0.31150 -0.29340 -0.27277 -0.27011 -0.24960 -0.24912 -0.23977 -0.23873 -0.23489 -0.23026 -0.20262 -0.08328 -0.07542 -0.05863 -0.04715 -0.01042 0.00592 0.01314 0.02913 0.05866 0.07439 0.07953 0.08641 0.08887 0.09051 0.10060 0.12115 0.12316 0.12632 0.13437 0.14113 0.14512 0.15850 0.16562 0.16710 0.17034 0.17948 0.19057 0.19575 0.20085 0.20542 0.22962 0.24746 0.25226 0.26066 0.26897 0.27959 0.28173 0.29164 0.29605 0.30441 0.31935 0.32424 0.32911 0.33657 0.33947 0.34944 0.36414 0.37241 0.37984 0.38443 0.38972 0.39566 0.40390 0.41455 0.41529 0.42733 0.43540 0.44144 0.44407 0.45307 0.46472 0.49459 0.50434 0.50655 0.52124 0.54005 0.54433 0.55413 0.57072 0.58904 0.60341 0.61371 0.61852 0.63330 0.63477 0.64005 0.69489 0.70491 0.72262 0.74753 0.78605 0.79021 0.80375 0.81665 0.82564 0.83759 0.84687 0.85445 0.87848 0.89126 0.91161 0.93047 0.93425 0.94597 0.96519 0.97172 0.98791 0.99876 1.00216 1.01501 1.03815 1.08451 1.09408 1.11139 1.12232 1.14192 1.16779 1.18166 1.21475 1.23926 1.31000 1.34426 1.35757 1.40146 1.42622 1.46746 1.53667 1.72979 5.04221 5.05965 5.10078 7.35841 22.27788 22.41357 22.48130 22.51856 22.55286 22.55774 22.61093 22.61457 22.63345 22.68900 22.75754 31.38492 31.55311 41.43306 41.44414 41.52168 191.59871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 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1.79526 1.79697 0.20897 0.21029 0.20755 0.71714 0.66836 0.71515 0.51467 0.47918 0.26078 1.13237 0.85932 0.95164 0.88481 0.96202 1.17687 1.28152 0.13135 0.38021 0.45756 1.13287 0.85890 0.97922 1.01404 1.21584 1.20628 0.83949 0.49676 0.49766 0.30529 1.13287 0.85890 0.97941 1.01409 1.16353 1.16358 0.93409 0.46824 0.46945 0.36042 1.15952 0.83057 0.86286 0.74228 0.93095 1.10294 0.95452 -0.13980 0.30777 0.27451 1.15968 0.83073 0.85894 0.86880 1.16187 0.83831 0.96906 0.55792 0.25824 0.21475 1.17428 0.81426 0.72141 0.63585 0.84384 0.89654 0.92059 0.03831 0.17114 0.20490 1.17426 0.81430 0.72478 0.61681 0.89472 0.86667 0.91238 0.13769 0.07620 0.17547 1.17423 0.81424 0.72572 0.62920 0.91991 0.84721 0.92003 0.16243 0.10153 0.18597 1.17444 0.81416 0.74828 0.62189 0.75561 0.86770 0.95106 0.09915 0.10210 0.16947 1.17452 0.81416 0.78011 0.35979 0.81318 0.88994 0.77797 -0.07066 0.20689 0.17930 1.17442 0.81406 0.76774 0.38460 0.85542 0.77378 0.93832 -0.07830 0.19449 -0.10039 1.17441 0.81394 0.74797 0.58740 0.77317 0.86551 0.94603 -0.06334 0.22656 -0.00838 1.17436 0.81408 0.75100 0.53269 0.91229 0.79002 0.91795 0.07614 0.24094 0.13212 1.17437 0.81406 0.75204 0.55397 0.90132 0.78484 0.92869 0.04295 0.23145 0.17681 1.17439 0.81405 0.75496 0.54212 0.91230 0.75728 0.94407 -0.02295 0.22112 0.12802 1.17439 0.81406 0.75562 0.53608 0.92587 0.75646 0.93069 0.02855 0.20661 0.08477 0.51237 0.27214 0.51377 0.25451 0.51151 0.27021 0.51036 0.26713 0.50710 0.26072 0.50968 0.23339 0.51540 0.25048 0.51336 0.27700 0.51328 0.23660 0.51163 0.22569 0.50736 0.21116 0.50754 0.21022 0.48672 0.18227 0.48672 0.18216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.945411 -0.217681 -0.546351 -0.544586 -0.026119 -0.718306 -0.421127 -0.393299 -0.480464 -0.303875 0.074788 0.275876 -0.063271 -0.341593 -0.360496 -0.225346 -0.213089 0.215491 0.231723 0.218284 0.222512 0.232186 0.256930 0.234118 0.209645 0.250119 0.262672 0.281479 0.282242 0.331012 0.331116 0.00000 2.91718341e+00 -2.38472579e+00 2.59023463e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4147 -6.0614 0.0658 9.5772 -108.8254 -110.4506 -105.2245 4.9849 4.0603 -0.4313 -0.6586 -2.2837 2.9423 4.9849 4.0603 -0.4313 351.5982 11.9618 -9.5281 10.5914 -124.4184 -14.9909 58.7727 5.8940 4.0675 1.5894 -8040.2838 -719.5477 -533.8059 519.7023 36.1916 110.8539 51.7366 43.5664 46.5989 -1350.8568 -1556.0615 -207.7466 33.4254 0.8594 58.8305 0 -1159.5730675 7.267E-9 1.034E-4 -0.4896625,-1.6978926,2.1875551,3.706124,3.0187572,-0.3206685 C01 [X(C11H14N2O3S1)] 2.9171834 -2.3847258 0.0259023 @ -0.000554652 0.000191476 0.000083869 0.000038913 0.000001366 0.000014592 0.000052601 -0.000040991 -0.000171432 0.000080398 -0.000076623 0.000135938 -0.000024554 -0.000059273 0.000048494 0.000013472 -0.000174223 -0.000020986 -0.000027439 0.000032436 0.000003575 -0.000012531 0.000009582 -0.000018869 0.000053183 -0.000006183 -0.000028080 -0.000024141 -0.000024234 -0.000024362 0.000017799 0.000016620 -0.000006799 -0.000027753 -0.000021695 -0.000014001 0.000649223 0.000119681 -0.000049463 0.000062294 0.000023608 -0.000009881 0.000069782 0.000030239 0.000001307 -0.000183318 -0.000028937 -0.000007537 -0.000170580 -0.000044667 0.000030280 -0.000004134 -0.000016993 0.000001809 0.000003505 -0.000006706 -0.000000928 0.000005442 0.000006108 0.000000551 0.000007175 -0.000009239 0.000018588 -0.000022979 0.000009654 0.000002311 -0.000008454 -0.000009836 -0.000005987 -0.000000239 0.000006463 0.000008928 -0.000013675 -0.000018333 0.000007947 -0.000010533 0.000008603 -0.000010769 -0.000002348 0.000000018 0.000005475 0.000017925 0.000006257 0.000000872 0.000017318 0.000004441 -0.000004274 0.000004521 0.000028404 0.000065962 -0.000006220 0.000042978 -0.000057128 240.19429999999988 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256166 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5587.inp" -scrdir="/scratch/" chk=000256166-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000693 0.000123 0.154449 0.030791 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.400097e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.2724187101 206 476 206 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.248886 0.000000 1.630819 8.834570 0.000000 1.630436 9.001552 2.872589 0.000000 6.068522 2.276665 6.757556 6.743024 0.000000 1.851197 8.784788 2.779375 2.782108 6.769552 0.000000 8.284963 2.925423 8.948912 9.242471 3.759809 8.188026 0.000000 9.437048 2.530782 9.999884 10.385312 4.224344 9.520288 1.541979 0.000000 6.928198 2.512880 7.519752 7.933686 2.528835 7.028979 1.546721 2.520985 0.000000 9.417990 1.494094 10.050054 10.197191 3.610273 9.746837 2.506725 1.532307 2.937386 0.000000 6.942167 1.396779 7.574238 7.756761 1.298434 7.400777 2.573871 2.933610 1.530872 2.500347 0.000000 4.665199 3.617973 5.398473 5.401330 1.405066 5.411696 4.448408 5.233530 3.027976 4.877570 2.402864 0.000000 1.867329 6.389522 2.834514 2.835913 4.201380 2.926191 6.624224 7.691914 5.219693 7.582999 5.098496 2.797873 0.000000 4.129697 4.363859 4.487178 5.218488 2.478004 4.901426 4.891190 5.692996 3.352500 5.598472 3.142661 1.427942 2.412703 0.000000 4.131276 4.639833 5.218094 4.492776 2.434989 4.903318 5.330909 6.249192 4.081346 5.814702 3.495270 1.426569 2.413351 2.461430 0.000000 2.819412 5.752143 3.096510 4.087010 3.757757 3.700343 6.011461 6.963080 4.519000 6.956736 4.487758 2.463616 1.404851 1.407850 2.840608 0.000000 2.822794 5.963046 4.091420 3.105888 3.728514 3.696818 6.367765 7.420599 5.078773 7.128626 4.738999 2.461762 1.406533 2.840196 1.406699 2.473183 0.000000 8.402243 3.258335 9.246606 9.205415 3.939551 8.241502 1.107743 2.180522 2.189089 2.755588 2.915307 4.619435 6.758336 5.307304 5.237608 6.365196 6.297839 0.000000 8.515838 3.957011 9.111638 9.578616 4.643176 8.213913 1.104530 2.196323 2.180229 3.480365 3.511847 5.124541 6.985904 5.346640 5.998378 6.325904 6.878644 1.779659 0.000000 9.554138 2.858892 9.939621 10.621429 4.518816 9.685687 2.184209 1.106998 2.774691 2.177773 3.252699 5.462973 7.841010 5.672259 6.640680 6.940289 7.750053 3.098106 2.534625 0.000000 10.402998 3.463567 11.010278 11.328429 5.240020 10.381319 2.199634 1.106224 3.498015 2.158064 3.968213 6.256150 8.681355 6.758052 7.187344 7.999286 8.359843 2.528455 2.555337 1.784511 0.000000 6.997838 2.961568 7.351744 8.165860 3.039433 7.130769 2.171611 2.820368 1.108878 3.429184 2.143274 3.395253 5.363915 3.271330 4.633157 4.410587 5.495716 3.088729 2.452597 2.620931 3.822878 0.000000 6.081752 3.391133 6.788868 7.080138 2.689491 6.034092 2.205696 3.494306 1.103696 3.903438 2.154820 2.694490 4.458484 2.990384 3.513954 3.922087 4.327404 2.506912 2.570249 3.815053 4.365506 1.775393 0.000000 10.257418 2.053849 10.804215 11.038262 4.327815 10.687383 3.485418 2.205105 3.884290 1.101130 3.324778 5.658694 8.408271 6.318173 6.649080 7.711465 7.983285 3.808058 4.357640 2.492908 2.582574 4.183042 4.905993 0.000000 9.633521 2.103370 10.423604 10.274406 3.881586 9.910560 2.816019 2.185203 3.414668 1.107881 2.934026 5.132171 7.809273 6.061999 5.832089 7.367684 7.174121 2.607844 3.818658 3.098696 2.470253 4.151194 4.189047 1.798774 0.000000 4.991522 4.116950 5.077159 6.190017 2.721882 5.703170 4.693423 5.303734 3.173606 5.308083 3.057640 2.185442 3.410590 1.095138 3.451842 2.172189 3.934775 5.316276 5.095265 5.085850 6.390347 2.761718 3.106416 5.918342 5.951743 0.000000 5.000783 4.604646 6.196414 5.095969 2.638934 5.709485 5.457303 6.297189 4.416520 5.687771 3.656649 2.174649 3.415162 3.445702 1.093808 3.933851 2.178250 5.174537 6.230595 6.835380 7.153210 5.148496 3.942888 6.512410 5.513913 4.345539 0.000000 2.928767 6.492378 2.627949 4.402993 4.660557 3.737525 6.627870 7.548177 5.152796 7.665799 5.269177 3.464547 2.174079 2.188706 3.934491 1.094712 3.455756 7.097008 6.816547 7.389328 8.584475 4.834283 4.603757 8.373007 8.175559 2.525578 5.027477 0.000000 2.934102 6.818439 4.412185 2.644168 4.619307 3.729796 7.187564 8.277836 5.998181 7.938047 5.642118 3.462309 2.175732 3.934195 2.187102 3.455599 1.094628 6.989495 7.698394 8.688289 9.167264 6.499406 5.201501 8.809047 7.867023 5.028469 2.535580 4.343960 0.000000 2.374096 9.429600 3.477923 2.671888 7.382049 1.034544 8.817134 10.186594 7.725629 10.367970 8.054936 6.041216 3.573988 5.709381 5.325305 4.556948 4.056928 8.758612 8.863104 10.434285 11.011023 7.931485 6.694608 11.336101 10.438228 6.583461 5.992285 4.697363 3.806168 0.000000 2.373005 9.347993 2.667578 3.472372 7.402172 1.034548 8.649711 9.968270 7.488447 10.296184 7.963811 6.051075 3.580526 5.334317 5.718265 4.070607 4.559061 8.800800 8.579278 10.038590 10.831835 7.453335 6.526711 11.214422 10.541438 5.996057 6.594898 3.825351 4.692949 1.722986 0.000000 C11H14N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:7,8,9,14,15,16,17,10,12,13,11,6,5,3,4,2,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:31SOO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s7;s7;s2s8;s2s5s9;s5;s1;s12;s12;s13s14;s13s15;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2617905 0.1506449 0.1463844 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 7660 LenP2D= 24576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.06D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1158.94343436586 -1158.58414476605 0.359289599813 -1159.00361146705 -0.419466701004 -1158.50695473105 0.496656736003 -1159.56151102584 -1.054556294795 -1159.53797911472 0.023531911126 -1159.55609705304 -0.018117938325 -1159.57136508777 -0.015268034730 -1159.57285975781 -0.001494670038 -1159.57293465460 -0.000074896793 -1159.57294398722 -0.000009332616 -1159.57294620627 -0.000002219049 -1159.57305737607 -0.000111169802 -1159.57305732531 0.000000050758 -1159.57305751853 -0.000000193216 -1159.57305760451 -0.000000085978 -1159.57305765134 -0.000000046832 -1159.57305765482 -0.000000003485 -1159.57305765517 -0.000000000351 -1159.57305765526 -0.000000000085 -1159.57305765523 0.000000000027 -1159.57305766 21 1.154932954351e+03 -5.276875895660e+03 1.685097464944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747237. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 5.46D+02 1.28D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 1.33D+02 2.22D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 7.07D-01 1.63D-01. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 5.17D-04 2.48D-03. 71 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 1.03D-07 3.23D-05. 8 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 8.92D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 2.69D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.196 6.373 133.552 -7.280 14.304 130.047 443.808 6.703 276.631 -18.454 65.648 293.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691S 2018-02-24T20:32:43.000+01:00 -88.30453 -18.80618 -18.76278 -18.76274 -14.02708 -14.00787 -10.01977 -9.97290 -9.96560 -9.95441 -9.93416 -9.93337 -9.93309 -9.92780 -9.92657 -9.92595 -9.92301 -7.89531 -5.91496 -5.91385 -5.91236 -0.98958 -0.97577 -0.87989 -0.87051 -0.81391 -0.79833 -0.75879 -0.72471 -0.70083 -0.69279 -0.63743 -0.61883 -0.58497 -0.57388 -0.55138 -0.51451 -0.49066 -0.47670 -0.47307 -0.45684 -0.44375 -0.44104 -0.43805 -0.42302 -0.41371 -0.41128 -0.39850 -0.39147 -0.38622 -0.37211 -0.36147 -0.35276 -0.33613 -0.32915 -0.32415 -0.31150 -0.29340 -0.27277 -0.27011 -0.24960 -0.24912 -0.23977 -0.23873 -0.23489 -0.23026 -0.20262 -0.08328 -0.07543 -0.05863 -0.04715 -0.01042 0.00591 0.01314 0.02912 0.05867 0.07439 0.07953 0.08641 0.08887 0.09050 0.10059 0.12115 0.12314 0.12631 0.13436 0.14113 0.14513 0.15849 0.16562 0.16710 0.17033 0.17948 0.19057 0.19574 0.20085 0.20541 0.22963 0.24744 0.25223 0.26063 0.26897 0.27955 0.28169 0.29163 0.29605 0.30442 0.31934 0.32421 0.32911 0.33656 0.33946 0.34944 0.36409 0.37242 0.37981 0.38443 0.38974 0.39565 0.40387 0.41453 0.41529 0.42733 0.43537 0.44143 0.44406 0.45308 0.46471 0.49457 0.50430 0.50655 0.52123 0.54005 0.54430 0.55412 0.57069 0.58904 0.60342 0.61369 0.61851 0.63329 0.63484 0.64006 0.69489 0.70490 0.72261 0.74754 0.78606 0.79022 0.80374 0.81663 0.82564 0.83757 0.84686 0.85444 0.87850 0.89126 0.91160 0.93046 0.93425 0.94596 0.96520 0.97169 0.98792 0.99875 1.00217 1.01503 1.03811 1.08450 1.09407 1.11140 1.12230 1.14191 1.16779 1.18164 1.21473 1.23926 1.30999 1.34426 1.35757 1.40146 1.42621 1.46745 1.53667 1.72976 5.04222 5.05965 5.10074 7.35839 22.27787 22.41357 22.48130 22.51856 22.55286 22.55773 22.61092 22.61457 22.63345 22.68899 22.75753 31.38493 31.55311 41.43306 41.44413 41.52168 191.59870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.945269 -0.217602 -0.546330 -0.544560 -0.026132 -0.718271 -0.421214 -0.393327 -0.480313 -0.303995 0.074723 0.275701 -0.063206 -0.341453 -0.360488 -0.225418 -0.213004 0.215519 0.231727 0.218309 0.222532 0.232143 0.256914 0.234126 0.209676 0.250135 0.262700 0.281528 0.282200 0.331006 0.331105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N C C C C C C C C C C C 0.945269 -0.217602 -0.546330 -0.544560 -0.026132 -0.056161 0.026032 0.047513 0.008744 0.139807 0.074723 0.275701 -0.063206 -0.091319 -0.097789 0.056111 0.069196 0.00000 -2.97098164e+00 2.01129845e+00 -1.15165309e+00 2.78196335e+02 6.37317830e+00 1.33552130e+02 -7.28010209e+00 1.43043910e+01 1.30046723e+02 -7.7634 -5.3998 -0.0017 -0.0016 -0.0013 2.0800 15.2883 33.0560 41.1520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2398 33.0313 40.9946 51.3428 84.1121 102.0185 102.8143 143.8985 163.4780 179.5988 209.8868 261.6109 283.0240 307.4975 333.2534 343.9925 358.0834 410.1204 420.1252 430.6579 443.7047 459.0101 485.8445 510.4735 534.2295 600.4949 623.3585 646.4743 709.8233 731.4868 783.2154 794.3412 816.9283 819.2417 830.9240 845.5362 874.6635 904.5443 907.8202 917.6088 958.1959 970.6192 973.6178 988.5620 1043.7656 1052.4248 1068.4729 1086.9563 1091.5167 1110.8186 1139.2167 1161.8286 1175.0558 1208.0582 1246.5641 1251.6985 1278.1032 1286.1126 1323.5048 1343.3822 1352.1786 1360.2375 1374.9447 1410.0932 1446.3029 1459.4076 1463.8284 1471.5028 1482.7894 1532.3564 1573.2884 1591.5620 1664.9036 2982.6138 2992.6098 2993.9880 2995.6402 3054.9947 3061.0640 3068.8426 3099.1499 3143.2279 3153.5785 3163.3666 3174.5663 3356.1744 3523.4850 5.5300 4.8112 3.3404 2.9492 4.6717 4.1284 1.6932 4.5670 3.3998 5.6271 8.4042 2.6357 7.4430 1.9481 5.9975 6.4035 5.8110 3.0719 3.8186 5.2240 4.5702 4.5412 4.3340 2.6205 3.3130 4.5938 7.0487 3.6214 4.0834 3.5470 5.1232 3.8710 2.0409 1.4738 1.2643 1.6249 2.7071 4.1568 3.4028 1.4662 1.3432 2.1907 1.4378 4.7215 2.9680 2.4317 1.4565 1.6681 1.6636 1.3203 2.8231 1.3057 1.1338 2.0970 1.3777 1.5878 1.5438 1.2650 1.4464 1.4121 1.4899 4.9491 1.3707 4.1868 1.0979 1.1333 2.0674 1.1032 1.0997 1.0858 7.6576 6.3138 11.4311 1.0662 1.0627 1.0655 1.0623 1.0988 1.0979 1.1007 1.1009 1.0881 1.0887 1.0968 1.0972 1.0414 1.0996 0.0008 0.0031 0.0033 0.0046 0.0195 0.0253 0.0105 0.0557 0.0535 0.1069 0.2181 0.1063 0.3513 0.1085 0.3924 0.4464 0.4390 0.3044 0.3971 0.5708 0.5301 0.5637 0.6027 0.4023 0.5571 0.9760 1.6138 0.8917 1.2122 1.1182 1.8516 1.4391 0.8025 0.5828 0.5143 0.6844 1.2202 2.0039 1.6523 0.7274 0.7266 1.2160 0.8030 2.7186 1.9051 1.5869 0.9797 1.1612 1.1678 0.9599 2.1587 1.0385 0.9224 1.8031 1.2613 1.4657 1.4859 1.2328 1.4928 1.5015 1.6050 5.3952 1.5268 4.9048 1.3530 1.4222 2.6101 1.4074 1.4245 1.5021 11.1677 9.4230 18.6688 5.5884 5.6071 5.6276 5.6168 6.0423 6.0613 6.1073 6.2300 6.3337 6.3790 6.4665 6.5147 6.9112 8.0431 1.0041 0.5842 2.1452 0.9105 3.8483 8.0273 34.6242 7.3422 5.4946 2.0665 0.8760 2.9853 3.7615 1.1847 17.3232 18.8071 6.5942 0.6676 11.5664 44.8503 17.4762 8.9064 159.1525 3.5662 63.3843 10.7378 2.4683 1.8690 32.3556 8.0646 4.0260 24.2725 287.7129 5.6705 4.8044 57.0627 11.5990 62.9686 26.4054 12.0954 0.4442 5.4833 0.2263 2.4158 281.0470 23.4459 28.8275 12.6157 0.6988 4.5546 174.9013 18.8520 32.3471 253.8920 2.9539 90.3714 15.2090 3.1646 5.1829 9.4258 6.4486 3.0989 0.9263 6.8403 6.3818 12.1575 26.9514 7.8508 6.2601 16.7184 7.1721 121.3504 791.8542 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